CID 10038065

5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline

Structural Information

Molecular Formula
C9H9BrN2O2
SMILES
C1CNCC2=C(C=CC(=C21)Br)[N+](=O)[O-]
InChI
InChI=1S/C9H9BrN2O2/c10-8-1-2-9(12(13)14)7-5-11-4-3-6(7)8/h1-2,11H,3-5H2
InChIKey
WCDWDZBUTSPUKU-UHFFFAOYSA-N
Compound name
5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

255.98474 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.992016 147.3
[M+Na]+ 278.973958 156.9
[M-H]- 254.977464 151.6
[M+NH4]+ 274.018563 166.2
[M+K]+ 294.947898 141.5
[M+H-H2O]+ 238.982000 151.1
[M+HCOO]- 300.982941 164.9
[M+CH3COO]- 314.998591 183.5
[M+Na-2H]- 276.959406 156.5
[M]+ 255.98419142 161.1
[M]- 255.98528858 161.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe